Microstates

Showing 501 through 600 of 771
Rank Microstate SMILES ΔG / kcal M-1
501 MIC-UNK-8373f97b-4_7 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@H]3NC2=O −5.4 ± 0.2
502 MAK-UNK-ffc90da7-9_8 molecule C[C@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −5.4 ± 0.2
503 MAK-UNK-ffc90da7-3_2 molecule CC(C)OC[C@H](c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C −5.3 ± 0.2
504 ALP-POS-a9ad2217-2_2 molecule CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −5.3 ± 0.2
505 EDJ-MED-ee07cf00-10_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F −5.34 ± 0.09
506 MIC-UNK-c66144cb-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CCc3cccc(c3)F)c4cccc(c4)Cl −5.3 ± 0.2
507 EDJ-MED-ee07cf00-17_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 −5.33 ± 0.09
508 BAR-COM-ebf5acce-11_1 molecule Cc1ccncc1N(C[C@@]2(CCOC2)O)C(=O)Cc3cccc(c3)Cl −5.3 ± 0.3
509 JOH-UNI-abfda500-4_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)[O-] −5.3 ± 0.2
510 RUB-POS-1325a9ea-7_1 molecule c1ccc2c(c1)CNC(=O)[C@@H]2NC(=O)Cc3cccc(c3)Cl −5.3 ± 0.1
511 MAT-POS-a13804f0-1_2 molecule Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.31 ± 0.09
512 EDJ-MED-6e43a462-1_1 molecule COc1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl −5.3 ± 0.2
513 VLA-UCB-1dbca3b4-1_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −5.3 ± 0.2
514 TRY-UNI-714a760b-18_1 molecule Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl −5.28 ± 0.08
515 EDJ-MED-ee07cf00-4_2 molecule C[C@H](C(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 −5.28 ± 0.09
516 JIN-POS-6dc588a4-19_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl −5.3 ± 0.1
517 EDJ-MED-ee07cf00-3_1 molecule Cn1c2c(cn1)c(=O)n(cn2)CC(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.26 ± 0.09
518 JAG-UCB-a3ef7265-17_1 molecule Cn1cnnc1NC(=O)Cc2cccc(c2)Cl −5.3 ± 0.1
519 EDJ-MED-c8e7a002-6_1 molecule Cc1c2c([nH]nc2n(n1)C)NC(=O)Cc3cccc(c3)Cl −5.3 ± 0.2
520 BEN-DND-1e24cf73-4_1 molecule COc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl −5.2 ± 0.2
521 EDJ-MED-ee07cf00-4_1 molecule C[C@@H](C(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 −5.24 ± 0.09
522 ALP-POS-8b8a49e1-7_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCC(=O)C2 −5.2 ± 0.2
523 ALP-POS-95b75b4d-7_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2S(=O)(=O)N −5.2 ± 0.2
524 BAR-COM-ebf5acce-15_1 molecule Cc1ccncc1N(C[C@H](C[NH3+])O)C(=O)Cc2cccc(c2)Cl −5.2 ± 0.3
525 MAT-POS-bb423b95-5_1 molecule CC(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl −5.21 ± 0.07
526 MIC-UNK-5a93dd5f-3_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 −5.2 ± 0.2
527 BRU-CON-67e07230-1_2 molecule C[C@H](c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 −5.2 ± 0.1
528 JOH-UNI-ee5ed7c8-13_1 molecule CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −5.2 ± 0.2
529 RUB-POS-1325a9ea-20_2 molecule c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl −5.18 ± 0.08
530 PET-UNK-8df914d1-4_1 molecule Cn1cncc1NC(=O)Cc2cccc(c2)Cl −5.17 ± 0.08
531 MAT-POS-3cc264b0-1_1 molecule c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl −5.2 ± 0.1
532 JAN-GHE-5a013bed-8_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccn2 −5.2 ± 0.3
533 MIC-UNK-8373f97b-5_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@@H]3NC2=O −5.2 ± 0.1
534 MAR-TRE-f6f5f473-93_1 molecule Cc1ccc(cc1)Cn2c3cccnc3n(c2=O)CCNC(=O)Cc4cccc(c4)Cl −5.2 ± 0.3
535 EDG-MED-0da5ad92-14_1 molecule Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl −5.1 ± 0.1
536 EDJ-MED-ee07cf00-6_2 molecule Cn1cc(cn1)C2=NO[C@H](C2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −5.14 ± 0.09
537 JOH-UNI-a38a7bdd-6_2 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@@H]4C(F)(F)F −5.1 ± 0.2
538 EDJ-MED-ee07cf00-8_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N −5.13 ± 0.09
539 MIC-UNK-8373f97b-2_1 molecule c1ccc2c(c1)[C@@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl −5.1 ± 0.3
540 MAK-UNK-f203cb68-20_2 molecule Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)[C@H](C)c3cccc(c3)Cl −5.1 ± 0.2
541 JOH-UNI-3fc3434e-13_1 molecule CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −5.1 ± 0.2
542 JOH-UNI-50ce7ec3-3_1 molecule C=CS(=O)(=O)N(c1cnc(c2c1cccc2)C(F)F)C(=O)Cc3cccc(c3)Cl −5.1 ± 0.3
543 MIC-UNK-8373f97b-5_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@@H]3NC2=O −5.1 ± 0.2
544 MIC-UNK-5a93dd5f-3_16 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 −5.1 ± 0.2
545 VLA-UCB-00f2c2b3-7_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2cn[nH]3 −5.1 ± 0.1
546 NAU-LAT-a5c7d7cb-6_1 molecule CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 −5.1 ± 0.2
547 EDG-MED-0da5ad92-21_1 molecule Cc1c(cn[nH]1)NC(=O)Cc2cccc(c2)Cl −5.0 ± 0.2
548 ADA-UNI-f8e79267-10_2 molecule C[NH2+]CCO[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −5.0 ± 0.2
549 JOH-UNI-a38a7bdd-5_4 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4F −5.0 ± 0.2
550 JOH-UNI-a38a7bdd-9_1 molecule Cc1ccncc1N(C[C@@H]2C[C@@H]2F)C(=O)Cc3cccc(c3)Cl −5.0 ± 0.1
551 ALP-POS-90e38439-2_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O −5.0 ± 0.2
552 EDG-MED-0da5ad92-5_1 molecule Cc1ccncc1NC(=O)[C@@H](CO)c2cccc(c2)Cl −5.0 ± 0.2
553 JOH-UNI-3fc3434e-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N −5.0 ± 0.2
554 RIT-UNK-fa3975ff-1_2 molecule COc1ccnc(c1)NC(=O)[C@H](C#N)c2cccc(c2)Cl −5.0 ± 0.2
555 PET-UNK-158bee2a-3_1 molecule Cc1cnsc1NC(=O)Cc2cccc(c2)Cl −5.0 ± 0.1
556 JAN-GHE-83b26c96-5_1 molecule Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl −5.0 ± 0.2
557 ALP-POS-3fc1724e-8_1 molecule c1ccc2c(c1)[nH]c(n2)NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl −5.0 ± 0.3
558 PET-UNK-f92d7c0c-7_1 molecule CN([C@H]1CCCOC1)C(=O)Cc2cccc(c2)Cl −5.0 ± 0.1
559 JOH-UNI-50ce7ec3-2_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F −5.0 ± 0.3
560 ADA-UNI-f8e79267-7_2 molecule CS(=O)(=O)NCCO[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −5.0 ± 0.3
561 MIC-UNK-5a93dd5f-8_2 molecule C[NH+](C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.0 ± 0.3
562 VLA-UCB-05e51b3f-16_1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −5.0 ± 0.2
563 EDJ-MED-ee07cf00-16_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl −4.97 ± 0.09
564 MAT-POS-0bc33984-2_2 molecule C[C@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl −5.0 ± 0.2
565 DAR-DIA-076fb6ea-6_1 molecule Cc1ccncc1N(C#CC#N)C(=O)Cc2cccc(c2)Cl −5.0 ± 0.2
566 MIC-UNK-d935700b-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cn[nH]c(=O)c2C3CC3 −4.9 ± 0.1
567 AGN-NEW-c7b24fe3-5_1 molecule C#Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl −4.9 ± 0.1
568 ADA-UNI-f8e79267-10_1 molecule C[NH2+]CCO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 −4.9 ± 0.2
569 EDG-MED-0da5ad92-13_1 molecule Cc1ccc(cn1)NC(=O)Cc2cccc(c2)Cl −4.9 ± 0.1
570 JAG-UCB-a3ef7265-8_1 molecule Cc1c(c(n(n1)C)OC)NC(=O)Cc2cccc(c2Cl)Cl −4.9 ± 0.1
571 RUB-POS-1325a9ea-21_2 molecule c1ccc2c(c1)CS(=O)(=O)C[C@H]2NC(=O)Cc3cccc(c3)Cl −4.9 ± 0.3
572 RUB-POS-1325a9ea-16_1 molecule c1ccc2c(c1)[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −4.9 ± 0.1
573 SAM-UNK-2684b532-11_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)F −4.9 ± 0.1
574 JAN-GHE-83b26c96-3_2 molecule C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 −4.9 ± 0.1
575 NAU-LAT-e1818702-4_1 molecule c1cc(cc(c1)Cl)C(C(=O)Nc2nncn2C3CC3)(F)F −4.9 ± 0.1
576 JOH-UNI-a38a7bdd-8_3 molecule Cc1ccncc1N(C[C@@H]2C[C@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl −4.9 ± 0.3
577 VLA-UCB-05e51b3f-2_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −4.9 ± 0.2
578 EDJ-MED-7bb79bc5-1_1 molecule COc1c(c2n[nH]c(=O)n2cn1)NC(=O)Cc3cccc(c3)Cl −4.8 ± 0.1
579 MAK-UNK-f203cb68-14_1 molecule Cc1ccncc1NC(=O)c2c(cccc2Cl)[C@@H](C)C(=O)Nc3cnccc3C −4.8 ± 0.3
580 JOH-UNI-a38a7bdd-7_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@@H]3C[C@@H]3C(F)(F)F −4.8 ± 0.2
581 RUB-POS-1325a9ea-16_2 molecule c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −4.8 ± 0.2
582 MAK-UNK-ffc90da7-9_5 molecule C[C@@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −4.8 ± 0.2
583 NAU-LAT-a5c7d7cb-13_1 molecule c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl −4.8 ± 0.2
584 MAT-POS-500ca5bf-2_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O −4.8 ± 0.2
585 RUB-POS-1325a9ea-19_1 molecule CC(C)(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl −4.8 ± 0.1
586 MAT-POS-0bc33984-1_3 molecule C[C@@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl −4.77 ± 0.08
587 EDJ-MED-c8e7a002-2_1 molecule COc1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl −4.7 ± 0.2
588 ALP-POS-8b8a49e1-5_1 molecule c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 −4.7 ± 0.2
589 JOH-UNI-ee5ed7c8-9_1 molecule CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl −4.7 ± 0.2
590 BAR-COM-ebf5acce-5_1 molecule Cc1ccncc1N(c2c(cn[nH]2)OC)C(=O)Cc3cccc(c3)Cl −4.7 ± 0.2
591 MAT-POS-0bc33984-1_2 molecule C[C@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl −4.69 ± 0.08
592 MAK-UNK-f203cb68-12_2 molecule Cc1cc(ncc1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C −4.7 ± 0.3
593 JAN-GHE-83b26c96-10_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+](C)C −4.7 ± 0.2
594 MAT-POS-0bc33984-2_1 molecule C[C@@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl −4.6 ± 0.2
595 NAU-LAT-a5c7d7cb-3_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C −4.6 ± 0.3
596 MAT-POS-bb423b95-3_1 molecule c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl −4.6 ± 0.1
597 JAG-UCB-a3ef7265-15_1 molecule Cc1nnc(n1C)NC(=O)Cc2cccc(c2)Cl −4.6 ± 0.1
598 MIC-UNK-66895286-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]nc2 −4.6 ± 0.1
599 MAK-UNK-f203cb68-22_2 molecule Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@H](C)c3cccc(c3)Cl −4.6 ± 0.2
600 JOH-UNI-a38a7bdd-6_4 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4C(F)(F)F −4.6 ± 0.3
Last updated 2021-11-12T06:17:11.317694+00:00
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